N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide

C32H26Cl2N4O4S2 — CID 3538509

IUPACN-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide
SMILESCOc1ccc(-n2c(=O)n(C(=C(Cl)Cl)S(=O)(=O)c3ccc(C)cc3)s/c2=N\C(=N\c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H26Cl2N4O4S2/c1-21-9-13-24(14-10-21)35-29(23-7-5-4-6-8-23)36-31-37(25-15-17-26(42-3)18-16-25)32(39)38(43-31)30(28(33)34)44(40,41)27-19-11-22(2)12-20-27/h4-20H,1-3H3/b35-29+,36-31-
InChIKeyLHEZKHFZPSZVDY-LEGHUOSCSA-N
MW665.62 g/mol
LogP7.04
Rot. Bonds7

About N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide

N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide (PubChem CID 3538509) has the molecular formula C32H26Cl2N4O4S2 and a molecular weight of 665.62 g/mol. Its IUPAC name is N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide
PubChem CID3538509
Molecular FormulaC32H26Cl2N4O4S2
Molecular Weight665.62 g/mol
Exact Mass664.08
IUPAC NameN-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide
SMILESCOc1ccc(-n2c(=O)n(C(=C(Cl)Cl)S(=O)(=O)c3ccc(C)cc3)s/c2=N\C(=N\c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H26Cl2N4O4S2/c1-21-9-13-24(14-10-21)35-29(23-7-5-4-6-8-23)36-31-37(25-15-17-26(42-3)18-16-25)32(39)38(43-31)30(28(33)34)44(40,41)27-19-11-22(2)12-20-27/h4-20H,1-3H3/b35-29+,36-31-
InChIKeyLHEZKHFZPSZVDY-LEGHUOSCSA-N
XLogP7.04
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide?
The IUPAC name of N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide (CID 3538509) is N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide.
What is the SMILES notation for N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide?
The canonical SMILES for N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide is COc1ccc(-n2c(=O)n(C(=C(Cl)Cl)S(=O)(=O)c3ccc(C)cc3)s/c2=N\C(=N\c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide?
The InChIKey is LHEZKHFZPSZVDY-LEGHUOSCSA-N. The full InChI is InChI=1S/C32H26Cl2N4O4S2/c1-21-9-13-24(14-10-21)35-29(23-7-5-4-6-8-23)36-31-37(25-15-17-26(42-3)18-16-25)32(39)38(43-31)30(28(33)34)44(40,41)27-19-11-22(2)12-20-27/h4-20H,1-3H3/b35-29+,36-31-.
What are the key properties of N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide?
N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide has a molecular weight of 665.62 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide is sourced from PubChem (CID 3538509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).